CID 3060281

Brn 5630597

Structural Information

Molecular Formula
C21H32ClN3O2
SMILES
CCCCCCN1CCN(C(=O)C1=O)CC2=C(C=C(C=C2)N(CC)CC)Cl
InChI
InChI=1S/C21H32ClN3O2/c1-4-7-8-9-12-24-13-14-25(21(27)20(24)26)16-17-10-11-18(15-19(17)22)23(5-2)6-3/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKey
AOWYAKVJYRZWKE-UHFFFAOYSA-N
Compound name
1-[[2-chloro-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2183 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22558 198.5
[M+Na]+ 416.20752 204.0
[M-H]- 392.21102 202.4
[M+NH4]+ 411.25212 208.7
[M+K]+ 432.18146 198.3
[M+H-H2O]+ 376.21556 188.6
[M+HCOO]- 438.21650 211.1
[M+CH3COO]- 452.23215 229.5
[M+Na-2H]- 414.19297 195.6
[M]+ 393.21775 202.8
[M]- 393.21885 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.